N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide

C19H17F2N3O3 — CID 55752228

IUPACN-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESN#CCOc1cccc(NC(=O)CCCNC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C19H17F2N3O3/c20-13-6-7-16(17(21)11-13)19(26)23-9-2-5-18(25)24-14-3-1-4-15(12-14)27-10-8-22/h1,3-4,6-7,11-12H,2,5,9-10H2,(H,23,26)(H,24,25)
InChIKeyAZJPMPSKAUWOSW-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.02
Rot. Bonds8

About N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide

N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 55752228) has the molecular formula C19H17F2N3O3 and a molecular weight of 373.36 g/mol. Its IUPAC name is N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID55752228
Molecular FormulaC19H17F2N3O3
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC NameN-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESN#CCOc1cccc(NC(=O)CCCNC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C19H17F2N3O3/c20-13-6-7-16(17(21)11-13)19(26)23-9-2-5-18(25)24-14-3-1-4-15(12-14)27-10-8-22/h1,3-4,6-7,11-12H,2,5,9-10H2,(H,23,26)(H,24,25)
InChIKeyAZJPMPSKAUWOSW-UHFFFAOYSA-N
XLogP3.02
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30448942
N-[4-(3-chloroanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30449515
2,4-difluoro-N-[4-oxo-4-(3-propan-2-ylanilino)butyl]benzamide
CID 55376253
2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997
7-amino-N-[3-(cyanomethoxy)phenyl]heptanamide
CID 43708790
N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide
CID 119438363
N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide
CID 134043041
2-bromo-N-[3-(cyanomethoxy)phenyl]-4-fluorobenzamide
CID 43175442
N-[4-(3,5-dimethylanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 78802707
methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate
CID 30493006
N-[3-(cyanomethoxy)phenyl]-4-ethoxybutanamide
CID 47228165
2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide
CID 27365072

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide (CID 55752228) is N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide is N#CCOc1cccc(NC(=O)CCCNC(=O)c2ccc(F)cc2F)c1.
What is the InChIKey of N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is AZJPMPSKAUWOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3/c20-13-6-7-16(17(21)11-13)19(26)23-9-2-5-18(25)24-14-3-1-4-15(12-14)27-10-8-22/h1,3-4,6-7,11-12H,2,5,9-10H2,(H,23,26)(H,24,25).
What are the key properties of N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 373.36 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 55752228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).